Table 6. Performance of the Three Fingerprints in 10-Fold Cross-Validation Exercise for Predicting Anti-HIV Using k-Nearest Neighborhood Method.
| Similarity
Threshold, Sensitivity %, Specificity %, Coverage % |
|||||
|---|---|---|---|---|---|
| p-value | 1.0 | 0.1 | 0.05 | 0.01 | 0.005 |
| DISTRIB_FP_300a | 0.200, 57, 91, 100 | 0.878, 60, 90, 89 | 0.902, 64, 90, 81 | 0.936, 74, 88, 60 | 0.948, 77, 87, 52 |
| FRAG_FP_1024 | 0.006, 60, 92, 100 | 0.218, 60, 92, 99 | 0.252, 61, 91, 97 | 0.332, 64, 91, 90 | 0.374, 67, 91, 83 |
| CACTVS_881 | 0.054, 58, 92, 100 | 0.468, 58, 92, 100 | 0.504, 58, 92, 99 | 0.580, 59, 91, 95 | 0.612, 61, 91, 90 |
a
DISTRIB_FP_300 were computed by averaging fragment vectors obtained from skip-gram architecture.